tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate

C26H45NO5 — CID 121345454

IUPACtert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate
SMILESCCCCOCCC[C@@H](CC(=O)OC(C)(C)C)C1=NOC2C(CCC(C)C)CCC(=O)C12
InChIInChI=1S/C26H45NO5/c1-7-8-15-30-16-9-10-20(17-22(29)31-26(4,5)6)24-23-21(28)14-13-19(12-11-18(2)3)25(23)32-27-24/h18-20,23,25H,7-17H2,1-6H3/t19?,20-,23?,25?/m0/s1
InChIKeyGRBQBNBZVZCJSJ-SXUKXUNESA-N
MW451.65 g/mol
LogP5.72
Rot. Bonds13

About tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate

tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate (PubChem CID 121345454) has the molecular formula C26H45NO5 and a molecular weight of 451.65 g/mol. Its IUPAC name is tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate
PubChem CID121345454
Molecular FormulaC26H45NO5
Molecular Weight451.65 g/mol
Exact Mass451.33
IUPAC Nametert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate
SMILESCCCCOCCC[C@@H](CC(=O)OC(C)(C)C)C1=NOC2C(CCC(C)C)CCC(=O)C12
InChIInChI=1S/C26H45NO5/c1-7-8-15-30-16-9-10-20(17-22(29)31-26(4,5)6)24-23-21(28)14-13-19(12-11-18(2)3)25(23)32-27-24/h18-20,23,25H,7-17H2,1-6H3/t19?,20-,23?,25?/m0/s1
InChIKeyGRBQBNBZVZCJSJ-SXUKXUNESA-N
XLogP5.72
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate (CID 121345454) is tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate is CCCCOCCC[C@@H](CC(=O)OC(C)(C)C)C1=NOC2C(CCC(C)C)CCC(=O)C12.
What is the InChIKey of tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate?
The InChIKey is GRBQBNBZVZCJSJ-SXUKXUNESA-N. The full InChI is InChI=1S/C26H45NO5/c1-7-8-15-30-16-9-10-20(17-22(29)31-26(4,5)6)24-23-21(28)14-13-19(12-11-18(2)3)25(23)32-27-24/h18-20,23,25H,7-17H2,1-6H3/t19?,20-,23?,25?/m0/s1.
What are the key properties of tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate?
tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate has a molecular weight of 451.65 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate is sourced from PubChem (CID 121345454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).